tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate

C36H42FN5O5Si — CID 58117360

IUPACtert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
SMILESCc1c(NC(=O)c2cnn(Cc3cccc(F)c3)c2)cc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)c(=O)n1COCC[Si](C)(C)C
InChIInChI=1S/C36H42FN5O5Si/c1-24-30(39-33(43)27-20-38-40(22-27)21-25-11-10-13-28(37)17-25)19-29(34(44)41(24)23-46-15-16-48(5,6)7)32-18-26-12-8-9-14-31(26)42(32)35(45)47-36(2,3)4/h8-14,17-20,22H,15-16,21,23H2,1-7H3,(H,39,43)
InChIKeyYYYKQMJZKOUDCP-UHFFFAOYSA-N
MW671.85 g/mol
LogP7.51
Rot. Bonds10

About tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate

tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate (PubChem CID 58117360) has the molecular formula C36H42FN5O5Si and a molecular weight of 671.85 g/mol. Its IUPAC name is tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
PubChem CID58117360
Molecular FormulaC36H42FN5O5Si
Molecular Weight671.85 g/mol
Exact Mass671.29
IUPAC Nametert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
SMILESCc1c(NC(=O)c2cnn(Cc3cccc(F)c3)c2)cc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)c(=O)n1COCC[Si](C)(C)C
InChIInChI=1S/C36H42FN5O5Si/c1-24-30(39-33(43)27-20-38-40(22-27)21-25-11-10-13-28(37)17-25)19-29(34(44)41(24)23-46-15-16-48(5,6)7)32-18-26-12-8-9-14-31(26)42(32)35(45)47-36(2,3)4/h8-14,17-20,22H,15-16,21,23H2,1-7H3,(H,39,43)
InChIKeyYYYKQMJZKOUDCP-UHFFFAOYSA-N
XLogP7.51
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.85
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate (CID 58117360) is tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate is Cc1c(NC(=O)c2cnn(Cc3cccc(F)c3)c2)cc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)c(=O)n1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
The InChIKey is YYYKQMJZKOUDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN5O5Si/c1-24-30(39-33(43)27-20-38-40(22-27)21-25-11-10-13-28(37)17-25)19-29(34(44)41(24)23-46-15-16-48(5,6)7)32-18-26-12-8-9-14-31(26)42(32)35(45)47-36(2,3)4/h8-14,17-20,22H,15-16,21,23H2,1-7H3,(H,39,43).
What are the key properties of tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate has a molecular weight of 671.85 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 58117360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).